3,4,6-trimethoxy-5-oxobenzo[7]annulene-8-carboxylic acid

C15H14O6 — CID 155525328

IUPAC3,4,6-trimethoxy-5-oxobenzo[7]annulene-8-carboxylic acid
SMILESCOc1ccc2cc(C(=O)O)cc(OC)c(=O)c2c1OC
InChIInChI=1S/C15H14O6/c1-19-10-5-4-8-6-9(15(17)18)7-11(20-2)13(16)12(8)14(10)21-3/h4-7H,1-3H3,(H,17,18)
InChIKeyBCJYUYTWKUREPM-UHFFFAOYSA-N
MW290.27 g/mol
LogP1.92
Rot. Bonds4

About 3,4,6-trimethoxy-5-oxobenzo[7]annulene-8-carboxylic acid

3,4,6-trimethoxy-5-oxobenzo[7]annulene-8-carboxylic acid (PubChem CID 155525328) has the molecular formula C15H14O6 and a molecular weight of 290.27 g/mol. Its IUPAC name is 3,4,6-trimethoxy-5-oxobenzo[7]annulene-8-carboxylic acid.

Molecular Properties

Compound Name3,4,6-trimethoxy-5-oxobenzo[7]annulene-8-carboxylic acid
PubChem CID155525328
Molecular FormulaC15H14O6
Molecular Weight290.27 g/mol
Exact Mass290.08
IUPAC Name3,4,6-trimethoxy-5-oxobenzo[7]annulene-8-carboxylic acid
SMILESCOc1ccc2cc(C(=O)O)cc(OC)c(=O)c2c1OC
InChIInChI=1S/C15H14O6/c1-19-10-5-4-8-6-9(15(17)18)7-11(20-2)13(16)12(8)14(10)21-3/h4-7H,1-3H3,(H,17,18)
InChIKeyBCJYUYTWKUREPM-UHFFFAOYSA-N
XLogP1.92
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.27
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3,4,6,7-tetramethoxyphenanthrene-9-carboxylic acid
CID 141397610
5,6,7-trimethoxyphenanthrene-3-carboxylic acid
CID 174758536
(3,4-dimethoxyphenanthren-9-yl) hydrogen carbonate
CID 88743506
3,4-dimethoxybenzoic acid;methanol
CID 144580050
6-methoxy-5-oxocyclohepta-1,3,6-triene-1-carboxylic acid
CID 102239387
8,9-dimethoxy-1,3-dioxobenzo[f][2]benzofuran-6-carboxylic acid
CID 156761592
2,3-dimethoxybicyclo[4.1.0]hepta-1(6),2,4-trien-7-one
CID 174869830
7-methoxy-1H-indole-5-carboxylic acid
CID 15247554
4-carboxy-2,6-dimethoxyphenolate
CID 54694262
4-hydroxy-3,5-dimethoxybenzoic acid;hydrochloride
CID 162316978
5-acetamido-6-methoxynaphthalene-2-carboxylic acid
CID 167738433
4-(2-methoxyethoxy)-6-methylnaphthalene-2-carboxylic acid
CID 82372344

Frequently Asked Questions

What is the IUPAC name of 3,4,6-trimethoxy-5-oxobenzo[7]annulene-8-carboxylic acid?
The IUPAC name of 3,4,6-trimethoxy-5-oxobenzo[7]annulene-8-carboxylic acid (CID 155525328) is 3,4,6-trimethoxy-5-oxobenzo[7]annulene-8-carboxylic acid.
What is the SMILES notation for 3,4,6-trimethoxy-5-oxobenzo[7]annulene-8-carboxylic acid?
The canonical SMILES for 3,4,6-trimethoxy-5-oxobenzo[7]annulene-8-carboxylic acid is COc1ccc2cc(C(=O)O)cc(OC)c(=O)c2c1OC.
What is the InChIKey of 3,4,6-trimethoxy-5-oxobenzo[7]annulene-8-carboxylic acid?
The InChIKey is BCJYUYTWKUREPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O6/c1-19-10-5-4-8-6-9(15(17)18)7-11(20-2)13(16)12(8)14(10)21-3/h4-7H,1-3H3,(H,17,18).
What are the key properties of 3,4,6-trimethoxy-5-oxobenzo[7]annulene-8-carboxylic acid?
3,4,6-trimethoxy-5-oxobenzo[7]annulene-8-carboxylic acid has a molecular weight of 290.27 g/mol, XLogP of 1.92, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,6-trimethoxy-5-oxobenzo[7]annulene-8-carboxylic acid is sourced from PubChem (CID 155525328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).